3-(methylamino)propyl 2,2,2-trifluoroacetate

C6H10F3NO2 — CID 59696402

IUPAC3-(methylamino)propyl 2,2,2-trifluoroacetate
SMILESCNCCCOC(=O)C(F)(F)F
InChIInChI=1S/C6H10F3NO2/c1-10-3-2-4-12-5(11)6(7,8)9/h10H,2-4H2,1H3
InChIKeyLQISCLBREIOGFR-UHFFFAOYSA-N
MW185.14 g/mol
LogP0.70
Rot. Bonds4

About 3-(methylamino)propyl 2,2,2-trifluoroacetate

3-(methylamino)propyl 2,2,2-trifluoroacetate (PubChem CID 59696402) has the molecular formula C6H10F3NO2 and a molecular weight of 185.14 g/mol. Its IUPAC name is 3-(methylamino)propyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-(methylamino)propyl 2,2,2-trifluoroacetate
PubChem CID59696402
Molecular FormulaC6H10F3NO2
Molecular Weight185.14 g/mol
Exact Mass185.07
IUPAC Name3-(methylamino)propyl 2,2,2-trifluoroacetate
SMILESCNCCCOC(=O)C(F)(F)F
InChIInChI=1S/C6H10F3NO2/c1-10-3-2-4-12-5(11)6(7,8)9/h10H,2-4H2,1H3
InChIKeyLQISCLBREIOGFR-UHFFFAOYSA-N
XLogP0.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)propyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-(methylamino)propyl 2,2,2-trifluoroacetate (CID 59696402) is 3-(methylamino)propyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-(methylamino)propyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-(methylamino)propyl 2,2,2-trifluoroacetate is CNCCCOC(=O)C(F)(F)F.
What is the InChIKey of 3-(methylamino)propyl 2,2,2-trifluoroacetate?
The InChIKey is LQISCLBREIOGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2/c1-10-3-2-4-12-5(11)6(7,8)9/h10H,2-4H2,1H3.
What are the key properties of 3-(methylamino)propyl 2,2,2-trifluoroacetate?
3-(methylamino)propyl 2,2,2-trifluoroacetate has a molecular weight of 185.14 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)propyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 59696402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).